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From: Patrick Walters
Sent: 12 September 2021 15:27
To: Anthony Nash
Cc: rdkit-discuss@lists.sourceforge.net
Subject: Re: [Rdkit-discuss] SMILES from sdf file
Hi Anthony,
This is pretty easy and you don't need to use PandasTools (although PandasTools
Hi Anthony,
This is pretty easy and you don't need to use PandasTools (although
PandasTools are very cool).
#!/usr/bin/env python
import sys
from rdkit import Chem
suppl = Chem.SDMolSupplier(sys.argv[1])
for mol in suppl:
if mol:
print(Chem.MolToSmiles(mol),mol.GetProp("_Name"))
Dear all,
This sounded routine enough that I thought I'd seek guidance to save myself
hours of hacking and potential misunderstanding.
My objective is to generate a canonical SMILES for each compound in an sdf
file. The sdf file was downloaded from ChEMBL and contains some +10,000 drugs.
I've
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